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Issue 12, 2016
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Experimental and theoretical optical properties of methylammonium lead halide perovskites

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Abstract

The optical constants of methylammonium lead halide single crystals CH3NH3PbX3 (X = I, Br, Cl) are interpreted with high level ab initio calculations using the relativistic quasiparticle self-consistent GW approximation (QSGW). Good agreement between the optical constants derived from QSGW and those obtained from spectroscopic ellipsometry enables the assignment of the spectral features to their respective inter-band transitions. We show that the transition from the highest valence band (VB) to the lowest conduction band (CB) is responsible for almost all the optical response of MAPbI3 between 1.2 and 5.5 eV (with minor contributions from the second highest VB and the second lowest CB). The calculations indicate that the orientation of [CH3NH3]+ cations has a significant influence on the position of the bandgap suggesting that collective orientation of the organic moieties could result in significant local variations of the optical properties. The optical constants and energy band diagram of CH3NH3PbI3 are then used to simulate the contributions from different optical transitions to a typical transient absorption spectrum (TAS).

Graphical abstract: Experimental and theoretical optical properties of methylammonium lead halide perovskites

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Publication details

The article was received on 11 Aug 2015, accepted on 30 Sep 2015 and first published on 05 Oct 2015


Article type: Paper
DOI: 10.1039/C5NR05435D
Citation: Nanoscale, 2016,8, 6317-6327
  • Open access: Creative Commons BY license
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    Experimental and theoretical optical properties of methylammonium lead halide perovskites

    A. M. A. Leguy, P. Azarhoosh, M. I. Alonso, M. Campoy-Quiles, O. J. Weber, J. Yao, D. Bryant, M. T. Weller, J. Nelson, A. Walsh, M. van Schilfgaarde and P. R. F. Barnes, Nanoscale, 2016, 8, 6317
    DOI: 10.1039/C5NR05435D

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